3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Details

• Internal ID: b87d62bc-d091-4f7b-ac17-86938d5615c2
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: 3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C33H40O19/c1-11-21(37)25(41)28(44)31(47-11)49-14-6-16(36)20-17(7-14)46-10-15(22(20)38)12-2-4-13(5-3-12)48-33-30(27(43)24(40)19(9-35)51-33)52-32-29(45)26(42)23(39)18(8-34)50-32/h2-7,10-11,18-19,21,23-37,39-45H,8-9H2,1H3/t11-,18-,19-,21+,23-,24-,25-,26+,27+,28+,29+,30-,31+,32+,33-/m1/s1
• InChI Key: GBAQGJJKVNSNNJ-PDUYSMBWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₁₉
• Molecular Weight: 740.70 g/mol
• Exact Mass: 740.21637904 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: -2.00

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.29%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.61%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.93%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.99%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	94.98%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.32%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.93%	99.15%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.16%	97.36%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.06%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.14%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.04%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.78%	96.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.94%	95.78%
CHEMBL226	P30542	Adenosine A1 receptor	85.71%	95.93%
CHEMBL4208	P20618	Proteasome component C5	85.65%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	85.39%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.47%	90.71%
CHEMBL1907	P15144	Aminopeptidase N	82.11%	93.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.83%	95.89%

Plants that contains it

• Styphnolobium japonicum

Cross-Links

• PubChem: 162866673
• LOTUS: LTS0140171
• wikiData: Q105005734